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(+)-Glaucine

E3L003364
Internal ID: BDB003364
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003364/BDB003364.sdf
Basic Properties
Compound ID
E3L003364
Internal ID
BDB003364
Molecular formula
C21H25NO4
Molecular weight
355.434000
Exact mass
355.178358
XLogP
3.4731
TPSA
40.1600
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 2820.00000000 nM
2 activity record(s) imported
InChIKey
RUZIUYOSRDWYQF-HNNXBMFYSA-N
SMILES
COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
Aliases
BDBM70843 (preferred) (+)-Glaucine (source_name) BDBM70843 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM70843 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM70843 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID16754 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003364/BDB003364.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003364/BDB003364.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003364/BDB003364.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003364/BDB003364.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003364/BDB003364.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70843 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70843 IC50 2820 nM Low DOI: 10.7270/Q2JS9NZB 1